3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-N-(2-fluoro-4-methylsulfonylphenyl)-2,3-bis(methylimino)propanamide

C23H29FN6O3S — CID 145380236

IUPAC3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-N-(2-fluoro-4-methylsulfonylphenyl)-2,3-bis(methylimino)propanamide
SMILESCCc1cnc(N2CCC(C(=N\C)/C(=N/C)C(=O)Nc3ccc(S(C)(=O)=O)cc3F)CC2)nc1
InChIInChI=1S/C23H29FN6O3S/c1-5-15-13-27-23(28-14-15)30-10-8-16(9-11-30)20(25-2)21(26-3)22(31)29-19-7-6-17(12-18(19)24)34(4,32)33/h6-7,12-14,16H,5,8-11H2,1-4H3,(H,29,31)/b25-20+,26-21-
InChIKeyHBAATLXAMAQYNT-IGTPHTRBSA-N
MW488.59 g/mol
LogP2.58
Rot. Bonds7

About 3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-N-(2-fluoro-4-methylsulfonylphenyl)-2,3-bis(methylimino)propanamide

3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-N-(2-fluoro-4-methylsulfonylphenyl)-2,3-bis(methylimino)propanamide (PubChem CID 145380236) has the molecular formula C23H29FN6O3S and a molecular weight of 488.59 g/mol. Its IUPAC name is 3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-N-(2-fluoro-4-methylsulfonylphenyl)-2,3-bis(methylimino)propanamide.

Molecular Properties

Compound Name3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-N-(2-fluoro-4-methylsulfonylphenyl)-2,3-bis(methylimino)propanamide
PubChem CID145380236
Molecular FormulaC23H29FN6O3S
Molecular Weight488.59 g/mol
Exact Mass488.20
IUPAC Name3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-N-(2-fluoro-4-methylsulfonylphenyl)-2,3-bis(methylimino)propanamide
SMILESCCc1cnc(N2CCC(C(=N\C)/C(=N/C)C(=O)Nc3ccc(S(C)(=O)=O)cc3F)CC2)nc1
InChIInChI=1S/C23H29FN6O3S/c1-5-15-13-27-23(28-14-15)30-10-8-16(9-11-30)20(25-2)21(26-3)22(31)29-19-7-6-17(12-18(19)24)34(4,32)33/h6-7,12-14,16H,5,8-11H2,1-4H3,(H,29,31)/b25-20+,26-21-
InChIKeyHBAATLXAMAQYNT-IGTPHTRBSA-N
XLogP2.58
TPSA116.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-N-(2-fluoro-4-methylsulfonylphenyl)imidazo[1,5-a]pyrazin-8-amine
CID 68792824
5-ethyl-2-[4-[4-(2-fluoro-4-methylsulfonylphenyl)phenoxy]piperidin-1-yl]pyrimidine
CID 46200061
1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethanone
CID 58567804
3-(2,6-difluoro-4-methylsulfonylanilino)-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]piperidin-2-one
CID 123652664
(3S)-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-3-(2-fluoro-5-methyl-4-methylsulfonylanilino)pyrrolidin-2-one
CID 54670243
(3S)-3-(2-fluoro-4-methylsulfonylanilino)-1-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]piperidin-2-one
CID 54670344
[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-morpholin-4-ylmethanone
CID 166600805
5-ethyl-4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[3,2-d]pyrimidine
CID 57414870
(3S)-3-(2-fluoro-4-methylsulfonylanilino)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]piperidin-2-one
CID 54670343
5-ethyl-2-[4-[4-(4-methylsulfonylphenoxy)butan-2-yl]piperidin-1-yl]pyrimidine
CID 75081193
5-ethyl-2-[4-[(2R)-4-(4-methylsulfonylphenoxy)butan-2-yl]piperidin-1-yl]pyrimidine
CID 44608534
7-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]-N-(2-fluoro-4-methylsulfonylphenyl)furo[3,2-d]pyrimidin-4-amine
CID 56591986

Frequently Asked Questions

What is the IUPAC name of 3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-N-(2-fluoro-4-methylsulfonylphenyl)-2,3-bis(methylimino)propanamide?
The IUPAC name of 3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-N-(2-fluoro-4-methylsulfonylphenyl)-2,3-bis(methylimino)propanamide (CID 145380236) is 3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-N-(2-fluoro-4-methylsulfonylphenyl)-2,3-bis(methylimino)propanamide.
What is the SMILES notation for 3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-N-(2-fluoro-4-methylsulfonylphenyl)-2,3-bis(methylimino)propanamide?
The canonical SMILES for 3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-N-(2-fluoro-4-methylsulfonylphenyl)-2,3-bis(methylimino)propanamide is CCc1cnc(N2CCC(C(=N\C)/C(=N/C)C(=O)Nc3ccc(S(C)(=O)=O)cc3F)CC2)nc1.
What is the InChIKey of 3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-N-(2-fluoro-4-methylsulfonylphenyl)-2,3-bis(methylimino)propanamide?
The InChIKey is HBAATLXAMAQYNT-IGTPHTRBSA-N. The full InChI is InChI=1S/C23H29FN6O3S/c1-5-15-13-27-23(28-14-15)30-10-8-16(9-11-30)20(25-2)21(26-3)22(31)29-19-7-6-17(12-18(19)24)34(4,32)33/h6-7,12-14,16H,5,8-11H2,1-4H3,(H,29,31)/b25-20+,26-21-.
What are the key properties of 3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-N-(2-fluoro-4-methylsulfonylphenyl)-2,3-bis(methylimino)propanamide?
3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-N-(2-fluoro-4-methylsulfonylphenyl)-2,3-bis(methylimino)propanamide has a molecular weight of 488.59 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-N-(2-fluoro-4-methylsulfonylphenyl)-2,3-bis(methylimino)propanamide is sourced from PubChem (CID 145380236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).